3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid

C15H21NO4S — CID 60973394

IUPAC3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
SMILESCCC1CCCN1S(=O)(=O)c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C15H21NO4S/c1-4-13-6-5-7-16(13)21(19,20)14-9-12(15(17)18)8-10(2)11(14)3/h8-9,13H,4-7H2,1-3H3,(H,17,18)
InChIKeyUMWMMOCAPRYYFZ-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.56
Rot. Bonds4

About 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid

3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid (PubChem CID 60973394) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
PubChem CID60973394
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
SMILESCCC1CCCN1S(=O)(=O)c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C15H21NO4S/c1-4-13-6-5-7-16(13)21(19,20)14-9-12(15(17)18)8-10(2)11(14)3/h8-9,13H,4-7H2,1-3H3,(H,17,18)
InChIKeyUMWMMOCAPRYYFZ-UHFFFAOYSA-N
XLogP2.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 60973510
4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid
CID 93267676
4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid
CID 102694755
5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
CID 114379047
3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid
CID 61068457
3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoic acid
CID 107215964
[4-(2-ethylpiperidin-1-yl)sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53068605
1-(3,4-dimethylphenyl)sulfonyl-2-ethylpyrrolidine
CID 110429015
5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43266325
ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate
CID 120711644
methyl 4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 95068801
5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline
CID 114380157

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid?
The IUPAC name of 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid (CID 60973394) is 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid is CCC1CCCN1S(=O)(=O)c1cc(C(=O)O)cc(C)c1C.
What is the InChIKey of 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid?
The InChIKey is UMWMMOCAPRYYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-4-13-6-5-7-16(13)21(19,20)14-9-12(15(17)18)8-10(2)11(14)3/h8-9,13H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid?
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid is sourced from PubChem (CID 60973394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).